Structural, electronic, and hyperfine properties of pure and Ta-doped m-ZrO₂

A combination of experiments and ab initio quantum-mechanical calculations has been applied to examine electronic, structural, and hyperfine interactions in pure and Ta-doped zirconium dioxide in its monoclinic phase (m-ZrO₂). From the theoretical point of view, the full-potential linear augmented p...

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Detalles Bibliográficos
Autores: Taylor, M.A., Alonso, R. E., Errico, L. A., Lopez García, A., Presa Muñoz De Toro, Patricia Marcela De La, Svane, A., Christensen, N. E.
Tipo de recurso: artículo
Fecha de publicación:2012
País:España
Institución:Universidad Complutense de Madrid (UCM)
Repositorio:Docta Complutense
Idioma:inglés
OAI Identifier:oai:docta.ucm.es:20.500.14352/42778
Acceso en línea:https://hdl.handle.net/20.500.14352/42778
Access Level:acceso abierto
Palabra clave:538.9
Temperature-dependence
ZrO₂
Ferromagnetism
Field
Zirconia
Valence
Energy
Oxide
Gas
Semiconductors
Física de materiales
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spelling Structural, electronic, and hyperfine properties of pure and Ta-doped m-ZrO₂Taylor, M.A.Alonso, R. E.Errico, L. A.Lopez García, A.Presa Muñoz De Toro, Patricia Marcela De LaSvane, A.Christensen, N. E.538.9Temperature-dependenceZrO₂FerromagnetismFieldZirconiaValenceEnergyOxideGasSemiconductorsFísica de materialesA combination of experiments and ab initio quantum-mechanical calculations has been applied to examine electronic, structural, and hyperfine interactions in pure and Ta-doped zirconium dioxide in its monoclinic phase (m-ZrO₂). From the theoretical point of view, the full-potential linear augmented plane wave plus local orbital (APW + lo) method was applied to treat the electronic structure of the doped system including the atomic relaxations introduced by the impurities in the host in a fully self-consistent way using a supercell approach. Different charge states of the Ta impurity were considered in the study and its effects on the electronic, structural, and hyperfine properties are discussed. Our results suggest that two different charge states coexist in Ta-doped m-ZrO₂. Further, ab initio calculations predict that depending on the impurity charge state, a sizeable magnetic moment can be induced at the Ta-probe site. This prediction is confirmed by a new analysis of experimental data.American Physical SocietyUniversidad Complutense de Madrid20122012-04-0620122012-04-06journal articlehttp://purl.org/coar/resource_type/c_6501info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/20.500.14352/42778reponame:Docta Complutenseinstname:Universidad Complutense de Madrid (UCM)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:docta.ucm.es:20.500.14352/427782026-06-02T12:44:21Z
dc.title.none.fl_str_mv Structural, electronic, and hyperfine properties of pure and Ta-doped m-ZrO₂
title Structural, electronic, and hyperfine properties of pure and Ta-doped m-ZrO₂
spellingShingle Structural, electronic, and hyperfine properties of pure and Ta-doped m-ZrO₂
Taylor, M.A.
538.9
Temperature-dependence
ZrO₂
Ferromagnetism
Field
Zirconia
Valence
Energy
Oxide
Gas
Semiconductors
Física de materiales
title_short Structural, electronic, and hyperfine properties of pure and Ta-doped m-ZrO₂
title_full Structural, electronic, and hyperfine properties of pure and Ta-doped m-ZrO₂
title_fullStr Structural, electronic, and hyperfine properties of pure and Ta-doped m-ZrO₂
title_full_unstemmed Structural, electronic, and hyperfine properties of pure and Ta-doped m-ZrO₂
title_sort Structural, electronic, and hyperfine properties of pure and Ta-doped m-ZrO₂
dc.creator.none.fl_str_mv Taylor, M.A.
Alonso, R. E.
Errico, L. A.
Lopez García, A.
Presa Muñoz De Toro, Patricia Marcela De La
Svane, A.
Christensen, N. E.
author Taylor, M.A.
author_facet Taylor, M.A.
Alonso, R. E.
Errico, L. A.
Lopez García, A.
Presa Muñoz De Toro, Patricia Marcela De La
Svane, A.
Christensen, N. E.
author_role author
author2 Alonso, R. E.
Errico, L. A.
Lopez García, A.
Presa Muñoz De Toro, Patricia Marcela De La
Svane, A.
Christensen, N. E.
author2_role author
author
author
author
author
author
dc.contributor.none.fl_str_mv Universidad Complutense de Madrid
dc.subject.none.fl_str_mv 538.9
Temperature-dependence
ZrO₂
Ferromagnetism
Field
Zirconia
Valence
Energy
Oxide
Gas
Semiconductors
Física de materiales
topic 538.9
Temperature-dependence
ZrO₂
Ferromagnetism
Field
Zirconia
Valence
Energy
Oxide
Gas
Semiconductors
Física de materiales
description A combination of experiments and ab initio quantum-mechanical calculations has been applied to examine electronic, structural, and hyperfine interactions in pure and Ta-doped zirconium dioxide in its monoclinic phase (m-ZrO₂). From the theoretical point of view, the full-potential linear augmented plane wave plus local orbital (APW + lo) method was applied to treat the electronic structure of the doped system including the atomic relaxations introduced by the impurities in the host in a fully self-consistent way using a supercell approach. Different charge states of the Ta impurity were considered in the study and its effects on the electronic, structural, and hyperfine properties are discussed. Our results suggest that two different charge states coexist in Ta-doped m-ZrO₂. Further, ab initio calculations predict that depending on the impurity charge state, a sizeable magnetic moment can be induced at the Ta-probe site. This prediction is confirmed by a new analysis of experimental data.
publishDate 2012
dc.date.none.fl_str_mv 2012
2012-04-06
2012
2012-04-06
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/20.500.14352/42778
url https://hdl.handle.net/20.500.14352/42778
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:Docta Complutense
instname:Universidad Complutense de Madrid (UCM)
instname_str Universidad Complutense de Madrid (UCM)
reponame_str Docta Complutense
collection Docta Complutense
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869419521504182272
score 15.300724

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